(2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one

C25H34O4 — CID 54726684

IUPAC(2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one
SMILESCC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O
InChIInChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h5,8-9,12,14-15,17-18,23,26H,6-7,10-11,13,16H2,1-4H3/b8-5+,19-9+,20-12+/t18?,23-/m1/s1
InChIKeyUXFNAATUJSSAHF-SZWANQOLSA-N
MW398.54 g/mol
LogP6.61
Rot. Bonds11

About (2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one

(2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one (PubChem CID 54726684) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one
PubChem CID54726684
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one
SMILESCC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O
InChIInChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h5,8-9,12,14-15,17-18,23,26H,6-7,10-11,13,16H2,1-4H3/b8-5+,19-9+,20-12+/t18?,23-/m1/s1
InChIKeyUXFNAATUJSSAHF-SZWANQOLSA-N
XLogP6.61
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one?
The IUPAC name of (2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one (CID 54726684) is (2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one is CC1=C(O)[C@@H](C/C(C)=C/CCC(C)/C=C/C=C(\C)CCCc2ccoc2)OC1=O.
What is the InChIKey of (2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one?
The InChIKey is UXFNAATUJSSAHF-SZWANQOLSA-N. The full InChI is InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h5,8-9,12,14-15,17-18,23,26H,6-7,10-11,13,16H2,1-4H3/b8-5+,19-9+,20-12+/t18?,23-/m1/s1.
What are the key properties of (2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one?
(2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one has a molecular weight of 398.54 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one is sourced from PubChem (CID 54726684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).